Subject: aim2000/charges

From: Martijn Zwijnenburg <[email-masked]>
Date: Thu, 17 Jan 2002 13:51:22 +0100

Hi,

We use the AIM2000 package to obtain values for the ioncities of 
atoms in molcules via the Bader method. The AIM2000 packages 
however does not give immediately numbers for the ioncity but 
rather the integrated electron density of an atom (Rho). Are we 
correct to suppose that the charge of an atom is: Za-RhoA, in 
which Za is the atomnumber of atom A.

cheers

Martijn Zwijnenburg
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Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: [email-masked]
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